| 1402034-42-7

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• CAS: 1402034-42-7
• 化学式: C₄₅H₆₅N₁₃O₁₂S
• 分子量: 1012.16
• InChiKey: SSIDDTUNEUSDLX-KMSCUOMXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.51
• 重原子数：
  71.0
• 可旋转键数：
  20.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  373.31
• 氢给体数：
  14.0
• 氢受体数：
  14.0

反应信息

• 作为反应物：
  描述：

  aluminium(III) chloride hexahydrate 、 、 alkaline earth salt of/the/ methylsulfuric acid 在 溶剂黄146 作用下， 以 水 为溶剂， 反应 0.34h， 生成 2-[(2S,5R,8S,11S)-11-[3-(diaminomethylideneamino)propyl]-8-[4-[[4-[(5-(18F)fluoranyl-3,7-dioxo-4,6-dioxa-1,9,12-triaza-5-aluminabicyclo[7.5.2]hexadecan-12-yl)methyl]phenyl]carbamothioylamino]butyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
  参考文献：
  名称：

  Development of a bifunctional chelating agent containing isothiocyanate residue for one step F-18 labeling of peptides and application for RGD labeling

  摘要：

  We report herein a novel isothiocyanate active ligand for fluorine-18 labeling prepared by four step synthesis. It can be conjugated to a target molecule containing an amino functional group under weak basic conditions by way of thiourea bond formation. We explored the application of synthesized ligand by conjugating to well known alpha(v)beta(3) integrin targeting peptide, c(RGDyK). The conjugated peptide showed good radiochemical yield and efficiency with an excellent radiochemical purity (97.1 +/- 1.2%) in a short reaction time (10 min). Labeled peptide showed excellent in vitro and in vivo stability (>95%). alpha(v)beta(3) integrin specific tumor uptake was observed both in biodistribution and small animal microPET studies on alpha(v)beta(3)-positive U87MG (human glioma cells) xenograft bearing mice. In general, successful application of synthesized ligand for labeling of RGD peptide could facilitate the possibility of using this ligand for labeling peptides containing an amino functional group. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.07.050
• 作为产物：
  描述：

  4,7-bis(tert-butoxycarbonylmethyl)-1-(4-nitro-benzyl)-1,4,7-triazacyclononane 在 盐酸 、 10% Pd/C 、 氢气 、 calcium carbonate 、 potassium hydroxide 作用下， 以 1,4-二氧六环 、 甲醇 、 氯仿 、 水 为溶剂， 反应 47.0h， 生成
  参考文献：
  名称：

  Development of a bifunctional chelating agent containing isothiocyanate residue for one step F-18 labeling of peptides and application for RGD labeling

  摘要：

  We report herein a novel isothiocyanate active ligand for fluorine-18 labeling prepared by four step synthesis. It can be conjugated to a target molecule containing an amino functional group under weak basic conditions by way of thiourea bond formation. We explored the application of synthesized ligand by conjugating to well known alpha(v)beta(3) integrin targeting peptide, c(RGDyK). The conjugated peptide showed good radiochemical yield and efficiency with an excellent radiochemical purity (97.1 +/- 1.2%) in a short reaction time (10 min). Labeled peptide showed excellent in vitro and in vivo stability (>95%). alpha(v)beta(3) integrin specific tumor uptake was observed both in biodistribution and small animal microPET studies on alpha(v)beta(3)-positive U87MG (human glioma cells) xenograft bearing mice. In general, successful application of synthesized ligand for labeling of RGD peptide could facilitate the possibility of using this ligand for labeling peptides containing an amino functional group. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.07.050